PC-Compounds ::= { { id { id cid 11969465 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, element { o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 28, 28 }, aid2 { 6, 9, 17, 57, 25, 60, 27, 29, 29, 7, 8, 9, 11, 14, 19, 10, 16, 30, 13, 31, 12, 15, 32, 13, 23, 33, 17, 20, 22, 34, 35, 15, 36, 37, 38, 39, 18, 40, 41, 18, 21, 42, 43, 44, 45, 46, 24, 47, 48, 25, 49, 50, 51, 52, 53, 26, 27, 25, 54, 55, 56, 28, 58, 59, 29, 61 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 8, bottom 7, below 9, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 11, bottom 14, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 10, bottom 16, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 6, bottom 13, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 12, bottom 15, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 7, top 23, bottom 13, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 10, top 20, bottom 17, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 12, bottom 18, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 3, top 24, bottom 21, below 56, parity counterclockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 6848, 10, -4 }, { -54167, 10, -4 }, { -6006, 10, -3 }, { 59745, 10, -4 }, { 74587, 10, -4 }, { 2504, 10, -4 }, { 1294, 10, -3 }, { -12029, 10, -4 }, { 8214, 10, -4 }, { -16752, 10, -4 }, { 23006, 10, -4 }, { -31766, 10, -4 }, { 22165, 10, -4 }, { 6915, 10, -4 }, { -6718, 10, -4 }, { -21398, 10, -4 }, { -40961, 10, -4 }, { -35998, 10, -4 }, { 19472, 10, -4 }, { -36817, 10, -4 }, { -42242, 10, -4 }, { -33199, 10, -4 }, { 3698, 10, -3 }, { -37696, 10, -4 }, { -46504, 10, -4 }, { 40351, 10, -4 }, { 46629, 10, -4 }, { 52713, 10, -4 }, { 63235, 10, -4 }, { -12512, 10, -4 }, { 2288, 10, -4 }, { -16102, 10, -4 }, { 18981, 10, -4 }, { 23846, 10, -4 }, { 29155, 10, -4 }, { 5607, 10, -4 }, { 13792, 10, -4 }, { -5797, 10, -4 }, { -9964, 10, -4 }, { -18557, 10, -4 }, { -20278, 10, -4 }, { -42245, 10, -4 }, { -37467, 10, -4 }, { 26545, 10, -4 }, { 11889, 10, -4 }, { 24835, 10, -4 }, { -30552, 10, -4 }, { -46805, 10, -4 }, { -49678, 10, -4 }, { -32766, 10, -4 }, { -27272, 10, -4 }, { -43577, 10, -4 }, { -30048, 10, -4 }, { -41836, 10, -4 }, { -2767, 10, -3 }, { -45973, 10, -4 }, { -59725, 10, -4 }, { 32706, 10, -4 }, { 45802, 10, -4 }, { -65518, 10, -4 }, { 5533, 10, -3 } }, y { { -27164, 10, -4 }, { -4994, 10, -4 }, { 16676, 10, -4 }, { -312, 10, -3 }, { 14077, 10, -4 }, { -13423, 10, -4 }, { -3033, 10, -4 }, { -11999, 10, -4 }, { -21843, 10, -4 }, { 2789, 10, -4 }, { -3254, 10, -4 }, { 437, 10, -3 }, { -17425, 10, -4 }, { 1112, 10, -3 }, { 11312, 10, -4 }, { -20797, 10, -4 }, { -4807, 10, -4 }, { -19376, 10, -4 }, { -7028, 10, -4 }, { 19077, 10, -4 }, { 487, 10, -4 }, { 732, 10, -4 }, { 1087, 10, -4 }, { 24135, 10, -4 }, { 15168, 10, -4 }, { 14993, 10, -4 }, { -7204, 10, -4 }, { 19393, 10, -4 }, { 1005, 10, -3 }, { -15643, 10, -4 }, { -25615, 10, -4 }, { 6234, 10, -4 }, { 3255, 10, -4 }, { -17097, 10, -4 }, { -24696, 10, -4 }, { 1558, 10, -3 }, { 17775, 10, -4 }, { 7697, 10, -4 }, { 2174, 10, -3 }, { -31347, 10, -4 }, { -18375, 10, -4 }, { -25414, 10, -4 }, { -23866, 10, -4 }, { 561, 10, -4 }, { -8276, 10, -4 }, { -16551, 10, -4 }, { 25921, 10, -4 }, { 19886, 10, -4 }, { -558, 10, -3 }, { -613, 10, -4 }, { 7439, 10, -4 }, { 168, 10, -3 }, { -9499, 10, -4 }, { 34291, 10, -4 }, { 24846, 10, -4 }, { 18529, 10, -4 }, { -1077, 10, -3 }, { 21941, 10, -4 }, { -17798, 10, -4 }, { 10978, 10, -4 }, { 29845, 10, -4 } }, z { { 2147, 10, -4 }, { 5674, 10, -4 }, { -11253, 10, -4 }, { 1931, 10, -4 }, { 2803, 10, -4 }, { 16, 10, -3 }, { 4213, 10, -4 }, { 4287, 10, -4 }, { -10922, 10, -4 }, { 4192, 10, -4 }, { -7969, 10, -4 }, { 8872, 10, -4 }, { -14024, 10, -4 }, { 5383, 10, -4 }, { 12229, 10, -4 }, { -413, 10, -3 }, { 26, 10, -4 }, { -45, 10, -4 }, { 17603, 10, -4 }, { 7607, 10, -4 }, { -14519, 10, -4 }, { 23915, 10, -4 }, { -4979, 10, -4 }, { -6783, 10, -4 }, { -15402, 10, -4 }, { -6583, 10, -4 }, { -87, 10, -3 }, { -4042, 10, -4 }, { 478, 10, -4 }, { 14633, 10, -4 }, { -19064, 10, -4 }, { -6212, 10, -4 }, { -1589, 10, -3 }, { -24847, 10, -4 }, { -9815, 10, -4 }, { -4564, 10, -4 }, { 10747, 10, -4 }, { 22525, 10, -4 }, { 12755, 10, -4 }, { -3134, 10, -4 }, { -14762, 10, -4 }, { -6759, 10, -4 }, { 9862, 10, -4 }, { 21116, 10, -4 }, { 25416, 10, -4 }, { 16891, 10, -4 }, { 13422, 10, -4 }, { 12119, 10, -4 }, { -19853, 10, -4 }, { -1989, 10, -3 }, { 30225, 10, -4 }, { 27308, 10, -4 }, { 26107, 10, -4 }, { -6622, 10, -4 }, { -11138, 10, -4 }, { -25818, 10, -4 }, { 169, 10, -4 }, { -9891, 10, -4 }, { 1021, 10, -4 }, { -16934, 10, -4 }, { -5219, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00B6A3B900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1098999, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55967, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" 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{ 139, 10, -1 }, { 32, 10, -2 }, { -32, 10, -2 }, { -805, 10, -2 }, { 215, 10, -2 }, { -67, 10, -2 }, { 56, 10, -2 }, { -136, 10, -2 }, { -12, 10, -2 }, { 63, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1244214, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3039, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.07.16" }, value ivec { 1, 4, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.3", "11 0.14", "13 0.09", "17 0.28", "2 -0.68", "23 -0.14", "25 0.28", "26 -0.15", "27 -0.07", "28 -0.14", "29 0.71", "3 -0.68", "31 0.1", "4 -0.23", "5 -0.57", "57 0.4", "58 0.15", "59 0.15", "6 -0.04", "60 0.4", "61 0.15", "7 0.09", "8 0.09", "9 -0.05" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 32, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "6 1 6 7 9 11 13 rings", "6 12 17 20 21 24 25 rings", "6 4 23 26 27 28 29 rings", "6 6 7 8 10 14 15 rings", "6 8 10 12 16 17 18 rings" } } }, count { heavy-atom 29, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }